First principles investigation on the structural, mechanical and electronic properties of OsC2
文献类型：期刊论文
| 作者 | Cai J ; Zhao EJ ; Wu ZJ |
| 刊名 | computational materials science
 |
| 出版日期 | 2009 |
| 卷号 | 46期号:4页码:1098-1101 |
| 关键词 | SUPERHARD MATERIALS CRYSTAL 1ST-PRINCIPLES DESIGN |
| ISSN号 | 0927-0256 |
| 通讯作者 | cai j |
| 中文摘要 | the structural, mechanical and electronic properties of osc2 were investigated by use of the density functional theory. seven structures were considered, i.e., orthorhombic cmca (no. 12, ossi2), pmmn (no. 59, 002) and pnnm (no. 58, osn2); tetragonal p4(2)/mnm (no. 136, oso2) and 14/mmm (no. 139, cac2); cubic fm-3m (no. 225, caf2) and pa-3 (no. 205, ptn2). the results indicate that cmca in ossi2 type structure is energetically the most stable phase among the considered structures. it is also stable mechanically. osc2 in pmmn phase has the largest bulk modulus 319 gpa and shear modulus 194 gpa. the elastic anisotropy is discussed. (c) 2009 elsevier b.v. all rights reserved. |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000271024000042 |
| 公开日期 | 2010-05-04 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/11761]  |
| 专题 | 长春应用化学研究所_长春应用化学研究所知识产出_期刊论文 |
| 推荐引用方式 GB/T 7714 | Cai J,Zhao EJ,Wu ZJ. First principles investigation on the structural, mechanical and electronic properties of OsC2[J]. computational materials science,2009,46(4):1098-1101. |
| APA | Cai J,Zhao EJ,&Wu ZJ.(2009).First principles investigation on the structural, mechanical and electronic properties of OsC2.computational materials science,46(4),1098-1101. |
| MLA | Cai J,et al."First principles investigation on the structural, mechanical and electronic properties of OsC2".computational materials science 46.4(2009):1098-1101. |
入库方式： OAI收割
来源：长春应用化学研究所
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